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Prexasertib (Mesylate Hydrate)

CAT: 0804-HY-18174BSize: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-18174BSize:1 Each
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Description
Prexasertib Mesylate Hydrate (LY2606368 Mesylate Hydrate) is a selective, ATP-competitive second-generation checkpoint kinase 1 (CHK1) inhibitor with a Ki of 0.9 nM and an IC50 of 50=8 nM) and RSK1 (IC50=9 nM) . Prexasertib Mesylate Hydrate causes double-stranded DNA breakage and replication catastrophe resulting in apoptosis. Prexasertib Mesylate Hydrate shows potent anti-tumor activity[1][2].
CAS Number
1234015-57-6
Product Name Alternative
LY2606368 Mesylate Hydrate; LY2940930
UNSPSC
12352005
Hazard Statement
H302-H315-H319
Target
Apoptosis; Checkpoint Kinase (Chk)
Type
Reference compound
Related Pathways
Apoptosis; Cell Cycle/DNA Damage
Applications
Cancer-Kinase/protease
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/Prexasertib_Mesylate_Hydrate.html
Solubility
10 mM in DMSO
Smiles
N#CC1=NC=C(NC2=NNC(C3=C(OC)C=CC=C3OCCCN)=C2)N=C1.CS(=O)(O)=O.O
Molecular Formula
C19H25N7O6S
Molecular Weight
479.51
Precautions
P264-P270-P280-P302+P352-P305+P351+P338-P330-P362+P364-P501
References & Citations
[1]King C, et al. LY2606368 Causes Replication Catastrophe and Antitumor Effects through CHK1-Dependent Mechanisms. Mol Cancer Ther. 2015 Sep;14 (9) :2004-13.|[2]Yin Y, et al. Chk1 inhibition potentiates the therapeutic efficacy of PARP inhibitor BMN673 in gastric cancer. Am J Cancer Res. 2017 Mar 1;7 (3) :473-483.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
Phase 2
Isoform
Chk1; Chk2

Chemical Information

Prexasertib mesylate monohydrate
CAS Number1234015-57-6
PubChem CID46836099
IUPAC Name5-[[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile;methanesulfonic acid;hydrate
Molecular FormulaC19H25N7O6S
Molecular Weight479.5
Topological Polar Surface Area199
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count12
Rotatable Bond Count8
Heavy Atom Count33
Formal Charge0
Complexity592
SMILES
COC1=C(C(=CC=C1)OCCCN)C2=CC(=NN2)NC3=NC=C(N=C3)C#N.CS(=O)(=O)O.O
InChI
InChI=1S/C18H19N7O2.CH4O3S.H2O/c1-26-14-4-2-5-15(27-7-3-6-19)18(14)13-8-16(25-24-13)23-17-11-21-12(9-20)10-22-17;1-5(2,3)4;/h2,4-5,8,10-11H,3,6-7,19H2,1H3,(H2,22,23,24,25);1H3,(H,2,3,4);1H2
InChIKey
LCYWXOLNJNHLGN-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Prexasertib mesylate monohydrate
CAS: 1234015-57-6
CID: 46836099
Formula: C19H25N7O6S
MW: 479.5
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight479.5
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count12
Rotatable Bond Count8
Exact Mass479.15870272
Monoisotopic Mass479.15870272
Topological Polar Surface Area199 Ų
Heavy Atom Count33
Formal Charge0
Complexity592
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes